Structure of PDB 8v4o Chain B Binding Site BS01

Receptor Information
>8v4o Chain B (length=628) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THNVVHEANGVKLRETPKEFFERQPNKGHIHDVNQYKQMYEQSIKDPQGF
FGPLAKELLSWDHDFHTVKSGTLKNGDAAWFLGGELNASYNCVDRHAFAN
PDKPALICEADDEKDSHILTYGDLLREVSKVAGVLQSWGIKKGDTVAVYL
PMNAQAIIAMLAIARLGAAHSVIFAGFSAGSIKDRVNDASCKALITCDEG
KRGGRTTNIKKLCDEALVDCPTVEKVLVYKRTNNPEIHLTEGRDYYWDVE
TAKFPGYLPPVSVNSEDPLFLLYTTPKGVVHSTAGYLLGAALSTKYIFDI
HPEDILFTAGDVGWITGHTYALYGPLLLGVPTIIFEGTPAYPDYGRFWQI
VEKHKATHFYVAPTALRLLRKAGEQEIAKYDLSSLRTLGSVGEPISPDIW
EWYNEFVGKNQCHISDTYWQTESGSHLIAPLAGVVPNKPGSASYPFFGID
AALIDPVTGVEIEGNDAEGVLAIKDHWPSMARTVYKNHTKYMDTYMNPYP
GYYFTGDGAARDHDGYYWIRGRVDDVVNVSGHRLSTAEIEAALIEDKKVS
EAAVVGIHDDITGQAVIAYVALGLRKELVLQVRKTIGPFAAPKSVIIVQD
IMRRILRKVSSNLSNPQSVEGIISAFGA
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain8v4o Chain B Residue 707 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8v4o Crystal structure of Acetyl-CoA synthetase 2 in complex with AMP from Candida albicans
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I340 G417 E418 P419 T442 Y443 W444 Q445 D532
Binding residue
(residue number reindexed from 1)		I315 G392 E393 P394 T417 Y418 W419 Q420 D507
Annotation score5
Enzymatic activity
Enzyme Commision number 6.2.1.1: acetate--CoA ligase.
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016874 ligase activity
Biological Process
GO:0019427 acetyl-CoA biosynthetic process from acetate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8v4o, PDBe:8v4o, PDBj:8v4o
PDBsum8v4o
PubMed
UniProtQ8NJN3|ACS2_CANAL Acetyl-coenzyme A synthetase 2 (Gene Name=ACS2)

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